Design, Synthesis and Molecular Docking of a Novel Small-molecule Inhibitor of Caspase-3

Dihydro-3-methylbenzo(1,2-b)furan-4,5-dione(4) was identified as a novel and potent inhibitor of caspase-3 through structural modification of an existing drug, sodium tanshinone IIA sulfonate(STS). Compound 4 showed high potency against caspase-3 in vitro(IC50=0.13 μmol/L). Molecular docking study further provided an in- sight into the interaction of compound 4 with activated caspase-3. Hence, this small-molecule caspase-3 inhibitor could be a promising therapeutic candidate against diseases caused by abnormally up-regulated apoptosis. Keywords Caspase-3; Inhibitor; Docking simulation Article ID 1005-9040(2010)-02-256-03